subroutine lc5cb_init()
use molecule
implicit none
   !-------------------------------------------------------------------------
   natom    = 38
   neighmax = 4
   molname  = "LC5CB"
   !
   if ( allocated(neigh   )) deallocate( neigh )
   if ( allocated(element )) deallocate( element )
   if ( allocated(molpos  )) deallocate( molpos  )
   if ( allocated(chg     )) deallocate( chg     )
   allocate( element(natom), neigh(neighmax, natom), molpos(3,natom), chg(natom) )
   !
   element( 1) = "CT"
   element( 2) = "CT"
   element( 3) = "CT"
   element( 4) = "CT"
   element( 5) = "CT"
   element( 6) = "HT"
   element( 7) = "HT"
   element( 8) = "HT"
   element( 9) = "HT"
   element(10) = "HT"
   element(11) = "HT"
   element(12) = "HT"
   element(13) = "HT"
   element(14) = "HT"
   element(15) = "HT"
   element(16) = "HT"
   element(17) = "CA"
   element(18) = "CA"
   element(19) = "CA"
   element(20) = "CP"
   element(21) = "CA"
   element(22) = "CA"
   element(23) = "CP"
   element(24) = "CA"
   element(25) = "CA"
   element(26) = "CN"
   element(27) = "CA"
   element(28) = "CA"
   element(29) = "HA"
   element(30) = "HA"
   element(31) = "HA"
   element(32) = "HA"
   element(33) = "HA"
   element(34) = "HA"
   element(35) = "HA"
   element(36) = "HA"
   element(37) = "CZ"
   element(38) = "NZ"
   !
   neigh(:, 1) = (/ 2, 6, 7, 8 /)
   neigh(:, 2) = (/ 1, 3, 9,10 /)
   neigh(:, 3) = (/ 2, 4,11,12 /)
   neigh(:, 4) = (/ 3, 5,13,14 /)
   neigh(:, 5) = (/ 4,15,16,17 /)
   neigh(:, 6) = (/ 1, 0, 0, 0 /)
   neigh(:, 7) = (/ 1, 0, 0, 0 /)
   neigh(:, 8) = (/ 1, 0, 0, 0 /)
   neigh(:, 9) = (/ 2, 0, 0, 0 /)
   neigh(:,10) = (/ 2, 0, 0, 0 /)
   neigh(:,11) = (/ 3, 0, 0, 0 /)
   neigh(:,12) = (/ 3, 0, 0, 0 /)
   neigh(:,13) = (/ 4, 0, 0, 0 /)
   neigh(:,14) = (/ 4, 0, 0, 0 /)
   neigh(:,15) = (/ 5, 0, 0, 0 /)
   neigh(:,16) = (/ 5, 0, 0, 0 /)
   neigh(:,17) = (/ 5,18,22, 0 /)
   neigh(:,18) = (/17,19,29, 0 /)
   neigh(:,19) = (/18,20,30, 0 /)
   neigh(:,20) = (/19,21,23, 0 /)
   neigh(:,21) = (/20,22,31, 0 /)
   neigh(:,22) = (/17,21,32, 0 /)
   neigh(:,23) = (/20,24,28, 0 /)
   neigh(:,24) = (/23,25,33, 0 /)
   neigh(:,25) = (/24,26,34, 0 /)
   neigh(:,26) = (/25,27,37, 0 /)
   neigh(:,27) = (/26,28,35, 0 /)
   neigh(:,28) = (/23,27,36, 0 /)
   neigh(:,29) = (/18, 0, 0, 0 /)
   neigh(:,30) = (/19, 0, 0, 0 /)
   neigh(:,31) = (/21, 0, 0, 0 /)
   neigh(:,32) = (/22, 0, 0, 0 /)
   neigh(:,33) = (/24, 0, 0, 0 /)
   neigh(:,34) = (/25, 0, 0, 0 /)
   neigh(:,35) = (/27, 0, 0, 0 /)
   neigh(:,36) = (/28, 0, 0, 0 /)
   neigh(:,37) = (/26,38, 0, 0 /)
   neigh(:,38) = (/37, 0, 0, 0 /)
   !
   chg       = (/ -0.18D0, -0.12D0, -0.12D0, -0.12D0, -0.12D0,     &
   &               0.06D0, 0.060D0,  0.060D0, 0.06D0, 0.060D0,     &
   &               0.06D0, 0.060D0,  0.060D0, 0.06D0, 0.060D0,     &
   &               0.06D0, 0.000D0,  -0.122D0, -0.122D0, 0.D0,     &
   &              -0.122D0,-0.122D0, 0.D0, -0.122D0,-0.122D0,      &
   &               0.035D0, -0.122D0,-0.122D0, 0.122D0, 0.122D0,   &
   &               0.122D0, 0.122D0, 0.122D0, 0.122D0, 0.122D0,    &
   &               0.122D0, 0.395D0, -0.43D0 /)
   !
   molpos(:, 1) = (/ 26.7499D0, 15.3543D0, 25.2162D0 /)
   molpos(:, 2) = (/ 25.4995D0, 15.7621D0, 26.0157D0 /)
   molpos(:, 3) = (/ 24.4671D0, 14.6790D0, 26.1055D0 /)
   molpos(:, 4) = (/ 23.0409D0, 15.0959D0, 26.4965D0 /)
   molpos(:, 5) = (/ 23.0942D0, 15.7920D0, 27.8351D0 /)
   molpos(:, 6) = (/ 27.5962D0, 16.0323D0, 25.1174D0 /)
   molpos(:, 7) = (/ 27.4950D0, 16.1464D0, 25.1318D0 /)
   molpos(:, 8) = (/ 26.4444D0, 14.9597D0, 24.2504D0 /)
   molpos(:, 9) = (/ 25.0657D0, 16.6823D0, 25.6260D0 /)
   molpos(:,10) = (/ 25.9425D0, 16.0128D0, 26.9771D0 /)
   molpos(:,11) = (/ 24.3225D0, 14.2127D0, 25.1333D0 /)
   molpos(:,12) = (/ 24.8809D0, 13.8626D0, 26.6951D0 /)
   molpos(:,13) = (/ 22.4202D0, 14.2137D0, 26.6293D0 /)
   molpos(:,14) = (/ 22.4434D0, 15.6919D0, 25.8147D0 /)
   molpos(:,15) = (/ 23.7760D0, 16.5997D0, 28.0957D0 /)
   molpos(:,16) = (/ 22.0963D0, 16.0131D0, 28.2083D0 /)
   molpos(:,17) = (/ 23.5204D0, 14.7705D0, 28.8903D0 /)
   molpos(:,18) = (/ 22.5298D0, 14.1815D0, 29.6493D0 /)
   molpos(:,19) = (/ 22.8318D0, 13.6528D0, 30.8877D0 /)
   molpos(:,20) = (/ 24.1243D0, 13.7130D0, 31.3671D0 /)
   molpos(:,21) = (/ 25.1149D0, 14.3020D0, 30.6081D0 /)
   molpos(:,22) = (/ 24.8129D0, 14.8307D0, 29.3697D0 /)
   molpos(:,23) = (/ 24.3521D0, 13.3323D0, 32.7662D0 /)
   molpos(:,24) = (/ 23.7253D0, 12.2104D0, 33.2687D0 /)
   molpos(:,25) = (/ 23.8624D0, 11.8822D0, 34.6020D0 /)
   molpos(:,26) = (/ 24.6264D0, 12.6760D0, 35.4330D0 /)
   molpos(:,27) = (/ 25.2532D0, 13.7979D0, 34.9304D0 /)
   molpos(:,28) = (/ 25.1161D0, 14.1261D0, 33.5971D0 /)
   molpos(:,29) = (/ 21.6785D0, 13.7080D0, 29.1827D0 /)
   molpos(:,30) = (/ 22.1882D0, 12.8634D0, 31.2523D0 /)
   molpos(:,31) = (/ 26.1474D0, 14.1841D0, 30.9106D0 /)
   molpos(:,32) = (/ 25.5765D0, 15.1641D0, 28.6834D0 /)
   molpos(:,33) = (/ 22.9795D0, 11.6101D0, 32.7593D0 /)
   molpos(:,34) = (/ 23.4624D0, 10.9851D0, 35.0537D0 /)
   molpos(:,35) = (/ 25.5911D0, 14.4660D0, 35.7098D0 /)
   molpos(:,36) = (/ 25.9603D0, 14.6600D0, 33.1857D0 /)
   molpos(:,37) = (/ 24.9543D0, 12.4340D0, 36.7818D0 /)
   molpos(:,38) = (/ 25.0357D0, 12.1137D0, 37.9050D0 /)
   !-------------------------------------------------------------------------
end subroutine lc5cb_init
